Half-metallic properties of NbAl2F4 spinel and semiconductor characteristics TcAl2F4 were investigated with the help WIEN2k program. shows a metallic character in up-electron states, while it has nature down-electron states. In spinel, Eg bandgaps calculated GGA GGA+mBJ 1.551 eV 1.622 eV, respectively. The EHM half-metallic obtained 0.410 0.422 up-spin states values 1.199 1.447 for methods, res...

In this theoretical study, we presents for the first time, to best of our knowledge, structural, electronic and elastic properties perovskite Sr0.5Be0.5TiO3 type structure (Tetragonal), P4/mmm, space group, 123.using full potential linearized augmented plane wave (FP-LAPW) method on basis density functional theory (DFT) integrated in Wien2k code . The generalized gradient approximation (GGA-PBE...

Lithium iron orthosilicate (Li2FeSiO4) with Pmn21 space group is theoritically investigated as a chathode material of Li-ion batteries using density functional theory (DFT) calculations. PBE-GGA (+USIC), WC-GGA, L(S)DA (+USIC) and mBJ+LDA(GGA) methods under spin-polarization ferromagnetic (FM) and anti-ferromagnetic (AFM) procedure are used to investigate the material properties, includin...

In this work, we used the First-principles method Fplapw based on density functional theory (DFT) to study thermal and optical properties of Half-Heusler compounds VFeSb NbFeSb. These materials are characterized with a small narrow band gap semiconductors close fermi level; following electron number other structural these have high performance thermoelectric .In our calculations, will use elect...

Optoelectronic and thermoelectric properties of A3InAs3 (A = Sr Eu) Zintl compounds are investigated using FP-LAPW method with LDA, GGA mBJ potentials for Sr3InAs3 in addition Hubbard (U) Eu3InAs3 based on DFT. Electronic reveal that both the direct bandgap semiconductors their semiconducting nature is also supported by electrical resistivity (conductivity). The value ranging from 0.50 to 0.74 ...

γ-Al2O3 is a porous metal oxide and described as a defective spinel with some cationic vacancies. In this work, we calculate the electronic density of states and band structure for the bulk of this material. The calculations are performed within the density functional theory using the full potential augmented plan waves plus local orbital method, as embodied in the WIEN2k code. We show that the...

We present predictions for numerous statistics related to the presence of voids in the distribution of galaxies in a cold dark matter model of structure formation using a semi-analytic model of galaxy formation. Our study is able to probe galaxies with masses as low as 10hM⊙ corresponding to absolute magnitudes of MbJ − 5 log h = −18.1 and Mr − 5 log h = −18.7. We quantify the void and underden...

The clustering of dark halos depends not only on their mass but also on their assembly history, a dependence we term ‘assembly bias’. Using a galaxy formation model grafted onto the Millennium Simulation of the ΛCDM cosmogony, we study how assembly bias affects galaxy clustering. We compare the original simulation to ‘shuffled’ versions where the galaxy populations are randomly swapped among ha...